NCID-ZINC04428387

MMsINC code: MMs02386770

• Type: Neutral
• Formula: C₂₁H₂₇FO₅
• SMILES: FC12C(C3CCC(O)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15+,16+,18-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=191.738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.44 g/mol
• logS: -2.97736
• SlogP: 2.0696
• Reactive groups: 1

Topological Properties

• Globularity: 0.146839
• Sterimol/B1: 2.41181
• Sterimol/B2: 4.07732
• Sterimol/B3: 4.60705
• Sterimol/B4: 5.1609
• Sterimol/L: 15.6464

Surface and Volume Properties

• Accessible surface: 540.763
• Positive charged surface: 358.818
• Negative charged surface: 181.945
• Volume: 343.375
• Hydrophobic surface: 323.689
• Hydrophilic surface: 217.074

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1